ChemSpider 2D Image | 1-(1,3-Benzodioxol-5-ylmethyl)-3-nitro-1H-1,2,4-triazole | C10H8N4O4

1-(1,3-Benzodioxol-5-ylmethyl)-3-nitro-1H-1,2,4-triazole

  • Molecular FormulaC10H8N4O4
  • Average mass248.195 Da
  • Monoisotopic mass248.054550 Da
  • ChemSpider ID623319

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-(1,3-Benzodioxol-5-ylmethyl)-3-nitro-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-ylmethyl)-3-nitro-1H-1,2,4-triazole [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-ylméthyl)-3-nitro-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
1H-1,2,4-Triazole, 1-(1,3-benzodioxol-5-ylmethyl)-3-nitro- [ACD/Index Name]
1-Benzo[1,3]dioxol-5-ylmethyl-3-nitro-1H-[1,2,4]triazole
5-[(3-nitro-1,2,4-triazolyl)methyl]-2H-benzo[d]1,3-dioxolane

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3289/0139977 [DBID]
ZINC00109447 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 503.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 258.1±32.9 °C
Index of Refraction: 1.745
Molar Refractivity: 59.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.92
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.42
ACD/KOC (pH 5.5): 131.77
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.42
ACD/KOC (pH 7.4): 131.77
Polar Surface Area: 95 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 76.3±7.0 dyne/cm
Molar Volume: 146.7±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.66E-007  (Modified Grain method)
    Subcooled liquid VP: 1.82E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  662.6
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  204.76 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.775E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -9.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5882
   Biowin2 (Non-Linear Model)     :   0.8134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3649  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5355  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1735
   Biowin6 (MITI Non-Linear Model):   0.0218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4690
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00243 Pa (1.82E-005 mm Hg)
  Log Koa (Koawin est  ): 10.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  0.0116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0427 
       Mackay model           :  0.09 
       Octanol/air (Koa) model:  0.482 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.3554 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0664 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2199
      Log Koc:  3.342 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.357 (BCF = 2.277)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.623E+007  hours   (3.176E+006 days)
    Half-Life from Model Lake : 8.316E+008  hours   (3.465E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000152        5.2          1000       
   Water     35.3            900          1000       
   Soil      64.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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